5-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile

C23H22N4O4 — CID 55569275

About 5-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile

5-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile (PubChem CID 55569275) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 5-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
• PubChem CID: 55569275
• Molecular Formula: C23H22N4O4
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.16
• IUPAC Name: 5-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
• SMILES: CCOc1ccccc1/C=C/C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1
• InChI: InChI=1S/C23H22N4O4/c1-2-29-19-7-4-3-6-17(19)9-10-21(28)26-11-13-27(14-12-26)23-18(16-24)25-22(31-23)20-8-5-15-30-20/h3-10,15H,2,11-14H2,1H3/b10-9+
• InChIKey: NQTIJAFJFWRXBL-MDZDMXLPSA-N
• XLogP: 3.57
• TPSA: 95.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?

The IUPAC name of 5-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile (CID 55569275) is 5-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 5-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 5-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile is CCOc1ccccc1/C=C/C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1.

What is the InChIKey of 5-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?

The InChIKey is NQTIJAFJFWRXBL-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-2-29-19-7-4-3-6-17(19)9-10-21(28)26-11-13-27(14-12-26)23-18(16-24)25-22(31-23)20-8-5-15-30-20/h3-10,15H,2,11-14H2,1H3/b10-9+.

What are the key properties of 5-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?

5-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile has a molecular weight of 418.45 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 55569275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).